2-(4-tert-butylphenyl)sulfinylbutanoic acid

C14H20O3S — CID 61302757

IUPAC2-(4-tert-butylphenyl)sulfinylbutanoic acid
SMILESCCC(C(=O)O)S(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H20O3S/c1-5-12(13(15)16)18(17)11-8-6-10(7-9-11)14(2,3)4/h6-9,12H,5H2,1-4H3,(H,15,16)
InChIKeyUUQSBULQOUYWKE-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.95
Rot. Bonds4

About 2-(4-tert-butylphenyl)sulfinylbutanoic acid

2-(4-tert-butylphenyl)sulfinylbutanoic acid (PubChem CID 61302757) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfinylbutanoic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfinylbutanoic acid
PubChem CID61302757
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-(4-tert-butylphenyl)sulfinylbutanoic acid
SMILESCCC(C(=O)O)S(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H20O3S/c1-5-12(13(15)16)18(17)11-8-6-10(7-9-11)14(2,3)4/h6-9,12H,5H2,1-4H3,(H,15,16)
InChIKeyUUQSBULQOUYWKE-UHFFFAOYSA-N
XLogP2.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)sulfinyl-3-methoxypropanoic acid
CID 103224926
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
CID 42255460
2-(3,4-dichlorophenyl)sulfinylpentanoic acid
CID 83049975
1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene
CID 102104954
2-bromo-1-(4-tert-butylphenyl)butan-1-one
CID 63386110
4-amino-2-(4-fluorophenyl)sulfinylbutanoic acid
CID 64696083
2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid
CID 57355922
6-(4-tert-butylphenyl)sulfinylhexan-2-one
CID 64638683
3-(4-tert-butylphenyl)sulfinyl-N-methylbutan-2-amine
CID 64653841
3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid
CID 64693818
(4-tert-butylphenyl)sulfinylphosphane
CID 70807217
4-tert-butylbenzoic acid;2-hydroxybutanedioic acid
CID 67739963

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfinylbutanoic acid?
The IUPAC name of 2-(4-tert-butylphenyl)sulfinylbutanoic acid (CID 61302757) is 2-(4-tert-butylphenyl)sulfinylbutanoic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfinylbutanoic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfinylbutanoic acid is CCC(C(=O)O)S(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfinylbutanoic acid?
The InChIKey is UUQSBULQOUYWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-5-12(13(15)16)18(17)11-8-6-10(7-9-11)14(2,3)4/h6-9,12H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-(4-tert-butylphenyl)sulfinylbutanoic acid?
2-(4-tert-butylphenyl)sulfinylbutanoic acid has a molecular weight of 268.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfinylbutanoic acid is sourced from PubChem (CID 61302757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).